1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione

C13H16FN3O2 — CID 79936119

IUPAC1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccc(CN)cc2F)CC1=O
InChIInChI=1S/C13H16FN3O2/c1-16-7-13(19)17(8-12(16)18)6-10-3-2-9(5-15)4-11(10)14/h2-4H,5-8,15H2,1H3
InChIKeyKNCNWEJGHXOBBZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.09
Rot. Bonds3

About 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione

1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione (PubChem CID 79936119) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione
PubChem CID79936119
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccc(CN)cc2F)CC1=O
InChIInChI=1S/C13H16FN3O2/c1-16-7-13(19)17(8-12(16)18)6-10-3-2-9(5-15)4-11(10)14/h2-4H,5-8,15H2,1H3
InChIKeyKNCNWEJGHXOBBZ-UHFFFAOYSA-N
XLogP0.09
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione
CID 79936353
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepane-2,7-dione
CID 43447534
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2,6-dione
CID 43382586
1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 79936115
1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 79936216
1-[(4-amino-2-bromophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 79937354
4-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1,3-dihydroquinoxalin-2-one
CID 28822199
1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 79936217
[3-fluoro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 114537265
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 113471380
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyridin-2-one
CID 62962293

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione?
The IUPAC name of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione (CID 79936119) is 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione is CN1CC(=O)N(Cc2ccc(CN)cc2F)CC1=O.
What is the InChIKey of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione?
The InChIKey is KNCNWEJGHXOBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-16-7-13(19)17(8-12(16)18)6-10-3-2-9(5-15)4-11(10)14/h2-4H,5-8,15H2,1H3.
What are the key properties of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione?
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione has a molecular weight of 265.29 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione is sourced from PubChem (CID 79936119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).